FMO DATABASE

FMODB ID: P8J9Y

Calculation Name: 1X7E-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

ligand 3-letter code: 244

PDB ID: 1X7E

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3148346.579191
FMO2-HF: Nuclear repulsion	3050163.636161
FMO2-HF: Total energy	-98182.943029
FMO2-MP2: Total energy	-98460.247264

3D Structure

Snapshot

Ligand structure

244

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-136.549	-118.255	80.742	-35.377	-63.654	0.088

Interactive mode: IFIE and PIEDA for fragment #237(A:201:244)

Summations of interaction energy for fragment #237(A:201:244)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-136.549	-118.255	80.742	-35.377	-63.654	-0.088

Interaction energy analysis for fragmet #237(A:201:244)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.121

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	309	SER	1	0.855	0.908	30.121	0.058	0.058	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.084	0.059	25.326	0.001	0.001	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.052	0.009	28.956	0.010	0.010	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.096	0.050	27.181	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.867	-0.939	25.862	0.089	0.089	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.001	0.004	25.761	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.000	0.008	22.498	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.037	0.017	20.913	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.028	-0.008	20.616	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.004	0.005	20.894	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.039	-0.030	17.320	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.034	-0.018	16.341	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.949	-0.977	16.538	-0.281	-0.281	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.032	-0.001	16.033	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.863	-0.913	11.832	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.030	-0.010	8.607	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.017	0.009	9.542	0.209	0.209	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.012	-0.002	6.900	-0.417	-0.417	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.033	-0.014	6.154	0.448	0.448	0.000	0.000	0.000	0.000
20	A	328	TYR	0	-0.010	-0.012	7.062	0.283	0.283	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.036	0.005	7.398	-0.670	-0.670	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.853	-0.937	8.389	-1.174	-1.174	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.062	-0.043	11.531	0.271	0.271	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.890	-0.966	14.423	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.017	0.056	12.283	0.076	0.076	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.017	0.004	14.406	0.023	0.023	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.915	0.923	16.279	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.045	-0.049	16.696	0.090	0.090	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.012	0.037	12.232	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.040	0.022	13.737	0.067	0.067	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.813	-0.925	8.301	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.020	0.002	8.761	0.132	0.132	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.078	-0.039	9.428	0.081	0.081	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.018	-0.002	7.721	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.044	0.035	2.315	-2.352	-1.413	2.651	-0.899	-2.691	0.014
36	A	344	GLY	0	0.009	0.011	5.394	-0.883	-0.883	0.000	0.000	0.000	0.000
37	A	345	LEU	0	0.012	0.007	7.396	-0.591	-0.591	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.007	0.002	2.795	-4.633	-1.516	1.332	-1.010	-3.440	0.009
39	A	347	THR	0	0.014	-0.004	2.278	-12.898	-9.972	2.635	-2.100	-3.461	-0.031
40	A	348	ASN	0	0.069	0.064	4.074	-0.934	-0.823	0.000	-0.019	-0.092	0.000
41	A	349	LEU	0	-0.077	-0.039	2.303	-0.744	1.056	1.195	-0.731	-2.263	0.003
42	A	350	ALA	0	0.027	-0.005	2.082	-2.941	-1.769	3.538	-1.624	-3.085	0.000
43	A	351	ASP	-1	-0.895	-0.953	3.462	-0.609	-0.549	0.086	0.173	-0.319	0.001
44	A	352	ARG	1	0.867	0.920	6.691	3.944	3.944	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.835	-0.904	1.661	-45.655	-48.994	20.179	-10.646	-6.194	-0.117
46	A	354	LEU	0	0.021	0.030	5.944	1.475	1.475	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.012	0.011	8.333	0.693	0.693	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.027	-0.029	8.253	0.687	0.687	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.007	0.018	6.972	0.549	0.549	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.034	0.027	9.873	0.406	0.406	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.122	-0.078	12.944	0.374	0.374	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.031	0.027	11.602	0.117	0.117	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.038	0.006	13.465	0.151	0.151	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.912	0.954	15.167	0.758	0.758	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.878	0.943	16.127	0.696	0.696	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.032	0.039	15.842	0.066	0.066	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.022	-0.033	18.665	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.009	0.008	22.412	0.017	0.017	0.000	0.000	0.000	0.000
59	A	367	PHE	0	-0.004	0.008	17.758	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.040	-0.002	21.456	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.970	-0.964	23.400	-0.184	-0.184	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.059	-0.015	21.691	0.016	0.016	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.032	0.013	25.431	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.033	-0.003	22.510	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.040	0.034	22.662	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.781	-0.892	22.980	-0.296	-0.296	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.046	-0.018	19.592	0.017	0.017	0.000	0.000	0.000	0.000
68	A	376	VAL	0	-0.015	-0.019	18.292	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.051	0.033	17.835	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.042	-0.008	17.537	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.017	-0.027	12.589	0.029	0.029	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.898	-0.946	13.290	-0.706	-0.706	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.063	-0.025	13.627	0.009	0.009	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.007	-0.004	11.733	0.047	0.047	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.028	0.015	5.072	0.259	0.259	0.000	0.000	0.000	0.000
76	A	384	LEU	0	0.055	0.024	3.657	-0.945	0.020	0.010	-0.139	-0.836	0.000
77	A	385	GLU	-1	-0.851	-0.912	5.679	0.906	0.906	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.036	-0.029	7.027	0.524	0.524	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.002	0.013	2.909	-3.012	0.104	1.292	-1.064	-3.344	0.012
80	A	388	MET	0	-0.028	-0.018	2.942	-1.150	1.275	0.417	-0.958	-1.883	-0.008
81	A	389	ILE	0	-0.025	-0.004	3.972	0.402	0.569	0.000	0.009	-0.176	0.000
82	A	390	GLY	0	0.027	0.017	5.502	-0.162	-0.162	0.000	0.000	0.000	0.000
83	A	391	LEU	0	0.013	0.018	2.260	-2.714	-0.946	2.009	-1.033	-2.744	0.011
84	A	392	VAL	0	-0.004	-0.003	4.199	-0.759	-0.571	0.001	-0.045	-0.144	0.000
85	A	393	TRP	0	-0.001	-0.007	7.193	-0.344	-0.344	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.848	0.937	2.269	-11.385	-8.959	1.400	-1.596	-2.230	0.025
87	A	395	SER	0	-0.038	-0.024	7.168	0.064	0.064	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.019	0.019	9.746	-0.232	-0.232	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.987	-0.995	12.630	0.929	0.929	0.000	0.000	0.000	0.000
90	A	398	HIS	0	0.022	0.027	12.518	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.021	-0.022	13.375	0.364	0.364	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.020	-0.009	12.657	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.882	0.934	10.800	-2.043	-2.043	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.031	0.007	4.364	-0.510	-0.326	0.000	-0.021	-0.163	0.000
95	A	403	LEU	0	-0.022	-0.012	8.301	0.105	0.105	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.018	-0.005	2.652	-6.943	-2.755	1.943	-1.637	-4.493	0.024
97	A	405	ALA	0	0.036	0.020	4.592	-2.206	-2.112	-0.001	-0.012	-0.081	0.000
98	A	406	PRO	0	-0.015	-0.004	7.254	0.617	0.617	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.001	0.003	10.219	0.062	0.062	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.011	-0.010	6.892	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.010	0.029	9.069	0.781	0.781	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.017	-0.004	6.455	-0.391	-0.391	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.871	-0.950	9.410	2.561	2.561	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.866	0.906	9.131	-1.724	-1.724	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.076	-0.040	9.819	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.074	0.041	9.875	0.034	0.034	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.066	0.044	7.109	0.205	0.205	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.881	0.920	7.859	-1.870	-1.870	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.090	-0.030	10.534	-0.352	-0.352	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.002	0.006	5.408	-0.259	-0.259	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.928	-0.964	8.119	-0.785	-0.785	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.016	0.004	7.016	-0.808	-0.808	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.064	-0.001	2.480	-2.485	-2.261	7.282	-1.397	-6.108	0.013
114	A	422	VAL	0	-0.041	-0.034	5.181	2.258	2.347	-0.001	-0.001	-0.087	0.000
115	A	423	GLU	-1	-0.822	-0.913	7.616	0.441	0.441	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.038	0.009	2.319	-1.093	-0.285	2.509	-0.703	-2.613	-0.002
117	A	425	PHE	0	0.054	0.017	2.928	-0.293	1.138	0.585	-0.482	-1.535	0.005
118	A	426	ASP	-1	-0.803	-0.883	5.297	1.766	1.805	-0.001	-0.002	-0.036	0.000
119	A	427	MET	0	-0.090	-0.013	6.554	-0.394	-0.394	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.080	0.028	2.915	-1.423	-0.789	1.360	-0.435	-1.559	0.007
121	A	429	LEU	0	0.002	0.000	7.013	-0.867	-0.867	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.038	-0.014	9.463	-0.565	-0.565	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.003	-0.013	10.322	-0.505	-0.505	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.019	0.026	10.076	-0.432	-0.432	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.032	-0.034	11.630	-0.418	-0.418	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.863	0.942	14.609	-1.124	-1.124	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.072	0.013	10.653	-0.203	-0.203	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.968	0.991	15.125	-1.697	-1.697	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.103	-0.033	16.982	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.079	-0.040	18.173	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	439	ASN	0	-0.027	-0.013	19.122	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.053	-0.015	13.574	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.049	0.018	17.244	0.076	0.076	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.077	0.019	15.667	0.042	0.042	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.903	-0.962	16.407	0.281	0.281	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.742	-0.839	17.886	0.486	0.486	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.029	-0.010	8.946	0.015	0.015	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.039	0.016	13.560	0.002	0.002	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.053	-0.009	15.183	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.011	-0.009	13.951	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.855	0.919	9.381	0.026	0.026	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.020	0.000	12.665	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.031	-0.013	15.786	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.018	-0.006	11.025	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.005	0.003	13.832	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.002	-0.002	14.916	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.007	-0.029	17.801	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.082	-0.075	13.832	0.019	0.019	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.082	0.022	16.975	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.063	0.027	18.945	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.114	-0.078	21.634	0.000	0.000	0.000	0.000	0.000	0.000
152	A	460	THR	0	0.025	0.015	19.152	0.015	0.015	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.047	0.024	22.341	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.215	0.222	24.483	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.216	-0.174	25.815	0.017	0.017	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.023	-0.060	26.633	0.010	0.010	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.066	0.034	28.654	0.007	0.007	0.000	0.000	0.000	0.000
158	A	466	LEU	0	-0.081	-0.040	30.717	0.010	0.010	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.768	0.862	29.395	0.267	0.267	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.047	-0.022	33.004	0.006	0.006	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.032	0.009	28.996	0.005	0.005	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.883	-0.953	30.929	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.844	-0.922	27.547	-0.167	-0.167	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.851	0.919	26.007	0.112	0.112	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.897	-0.949	27.331	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.079	-0.040	25.740	0.038	0.038	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.042	0.021	21.985	0.016	0.016	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.046	0.038	24.220	0.027	0.027	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.946	0.988	26.511	0.069	0.069	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.030	-0.012	22.842	0.019	0.019	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.007	-0.010	19.905	0.025	0.025	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.868	-0.915	23.454	0.062	0.062	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.846	0.924	26.175	0.020	0.020	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.039	-0.020	19.538	0.017	0.017	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.016	0.004	22.626	0.052	0.052	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.909	-0.949	24.437	0.090	0.090	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.075	-0.057	23.192	0.008	0.008	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.045	0.010	19.312	0.018	0.018	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.002	0.008	23.274	0.028	0.028	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.042	-0.028	26.563	0.015	0.015	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.038	-0.020	21.372	0.002	0.002	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.054	-0.006	22.302	0.011	0.011	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.005	-0.003	26.378	0.003	0.003	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.937	0.957	27.615	-0.155	-0.155	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.036	0.004	26.423	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.017	-0.013	28.553	0.015	0.015	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.066	-0.003	25.969	0.000	0.000	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.040	0.003	30.627	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.071	0.003	31.431	0.013	0.013	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.016	0.002	31.307	0.007	0.007	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.032	0.016	28.952	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.015	0.017	27.275	0.022	0.022	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.082	0.055	26.336	0.008	0.008	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.066	-0.018	26.825	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.818	0.852	20.221	-0.516	-0.516	0.000	0.000	0.000	0.000
196	A	504	LEU	0	-0.016	-0.013	22.066	0.045	0.045	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.023	0.013	22.073	0.008	0.008	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.057	-0.037	21.078	0.030	0.030	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.020	0.003	17.042	0.064	0.064	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.046	0.021	16.840	0.057	0.057	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.037	-0.016	18.015	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.013	0.004	13.269	0.015	0.015	0.000	0.000	0.000	0.000
203	A	511	LEU	0	-0.005	0.001	13.530	0.111	0.111	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.002	0.008	13.880	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.008	-0.011	11.774	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.026	0.007	8.744	0.001	0.001	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.968	1.042	8.944	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.074	-0.036	9.566	-0.241	-0.241	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.007	-0.018	5.701	0.001	0.001	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.045	0.036	5.237	-1.021	-1.021	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.027	0.010	6.497	-0.528	-0.528	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.901	0.943	6.549	0.143	0.143	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.042	0.012	3.287	-1.984	-1.506	0.077	-0.251	-0.302	0.000
214	A	522	MET	0	0.022	0.027	3.957	-1.561	-0.997	0.013	-0.072	-0.505	0.000
215	A	523	GLU	-1	-0.936	-0.970	6.408	-1.426	-1.426	0.000	0.000	0.000	0.000
216	A	524	HIS	0	0.007	0.027	1.723	-26.256	-35.617	24.796	-8.460	-6.975	-0.065
217	A	525	LEU	0	0.023	0.007	2.283	-3.662	-1.523	5.120	-2.492	-4.767	0.007
218	A	526	TYR	0	0.035	0.008	3.123	2.496	0.344	0.244	2.534	-0.625	0.003
219	A	527	SER	0	-0.048	-0.022	5.665	0.970	0.970	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.034	-0.006	3.231	-0.161	0.623	0.073	-0.249	-0.608	0.001
221	A	529	LYS	1	1.012	1.013	5.827	1.113	1.113	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.096	-0.036	8.250	0.110	0.110	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.866	0.943	8.579	1.355	1.355	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.059	-0.032	11.059	0.064	0.064	0.000	0.000	0.000	0.000
225	A	533	VAL	0	0.004	0.017	7.978	0.041	0.041	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.051	-0.022	5.034	0.061	0.205	-0.001	-0.004	-0.140	0.000
227	A	535	PRO	0	-0.032	-0.013	7.458	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.007	-0.012	9.094	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	537	TYR	0	-0.016	0.015	7.379	0.076	0.076	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.861	-0.951	10.295	-1.147	-1.147	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.008	0.027	10.912	0.073	0.073	0.000	0.000	0.000	0.000
232	A	540	LEU	0	0.011	-0.021	4.627	-0.260	-0.094	-0.001	-0.011	-0.155	0.000
233	A	541	LEU	0	-0.107	-0.051	8.372	0.238	0.238	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.983	-0.978	10.199	-0.835	-0.835	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.074	-0.034	9.228	0.086	0.086	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.951	-0.964	6.937	-0.792	-0.792	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:201:244)